CID 9106675

3-(methanesulfinylmethyl)benzoic acid

Structural Information

Molecular Formula
C9H10O3S
SMILES
CS(=O)CC1=CC(=CC=C1)C(=O)O
InChI
InChI=1S/C9H10O3S/c1-13(12)6-7-3-2-4-8(5-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
HNKXRQQFQWARSQ-UHFFFAOYSA-N
Compound name
3-(methylsulfinylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.03506 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.04234 139.1
[M+Na]+ 221.02428 146.8
[M-H]- 197.02778 141.8
[M+NH4]+ 216.06888 158.1
[M+K]+ 236.99822 144.2
[M+H-H2O]+ 181.03232 133.6
[M+HCOO]- 243.03326 155.8
[M+CH3COO]- 257.04891 179.8
[M+Na-2H]- 219.00973 140.6
[M]+ 198.03451 141.3
[M]- 198.03561 141.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.